Phys. Rev. B 78, 075114 (2008) [12 pages]Robust mixing for ab initio quantum mechanical calculationsReceived 16 January 2008; revised 26 June 2008; published 18 August 2008 We study the general problem of mixing for ab initio quantum mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broyden’s second method for solving the self-consistent field equations of Kohn-Sham density-functional theory. The algorithm is robust, requires relatively little fine tuning, and appears to outperform the current state of the art, converging for cases that defeat many other methods. We compare our technique to the conventional methods for problems ranging from simple to nearly pathological. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.075114
DOI:
10.1103/PhysRevB.78.075114
PACS:
71.15.−m, 02.70.−c, 31.15.−p, 31.15.ec
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